Comparison of Thermodynamic Properties of Coarse-Grained and Atomic-Level Simulation Models

Simulation of polymer melts. II. From co

Simulation of polymer melts. II. From coarse-grained models back to atomistic description

✍ W. Tschöp; K. Kremer; O. Hahn; J. Batoulis; T. Bürger 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 106 KB 👁 1 views

Starting out from a computer simulation of a rather simple bead spring model, where the parameters are determined from an atomistic model by a numerical renormalization procedure (preceeding paper), after long simulation runs the chemical details are reintroduced into the coarse-grained chains. The